CID 14601092

Pantera

Structural Information

Molecular Formula
C22H21ClN2O5
SMILES
C[C@H](C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl
InChI
InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3/t14-,18?/m1/s1
InChIKey
BBKDWPHJZANJGB-IKJXHCRLSA-N
Compound name
oxolan-2-ylmethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6911
Patents

428.1139 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.12118 198.4
[M+Na]+ 451.10312 204.3
[M-H]- 427.10662 206.4
[M+NH4]+ 446.14772 206.7
[M+K]+ 467.07706 201.1
[M+H-H2O]+ 411.11116 187.9
[M+HCOO]- 473.11210 209.7
[M+CH3COO]- 487.12775 207.0
[M+Na-2H]- 449.08857 198.6
[M]+ 428.11335 204.2
[M]- 428.11445 204.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe